1-({4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 434291
• 分子式: C26H39N5O2
• 平均质量: 453.62016
• 单一同位素质量: 453.31037551
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(OCC1)ccc(c2)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1ccc2c(c1)CN(CCO2)Cc1cn(nc1C)C)CC
• InChI: InChI=1S/C26H39N5O2/c1-5-31(6-2)26(32)22-8-7-11-29(17-22)15-21-9-10-25-23(14-21)18-30(12-13-33-25)19-24-16-28(4)27-20(24)3/h9-10,14,16,22H,5-8,11-13,15,17-19H2,1-4H3
• InChIKey: BDICONKBPJQRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-({4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9682721
• LogD (pH = 7.4): 0.9627892
• Log P: 2.39359
• 摩尔折射率: 145.0858 cm^3
• 极化性: 51.34634 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.15
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5